3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
0.4056 0.6852 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 -2.8272 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3934 -1.9411 0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 2.7719 -0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1299 0.9790 2.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8277 0.7778 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 -1.6546 0.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3381 -0.5205 -0.5960 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5584 -1.9631 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3661 -0.7033 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 0.5287 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8080 -0.1719 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7578 -0.7555 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 1.6960 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3033 0.2482 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 -0.2741 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 0.4089 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9038 1.6348 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6545 0.5681 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 0.0457 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 0.4668 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 -1.3767 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1546 -0.8269 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 -2.5410 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8997 -2.5978 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0345 2.6508 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 0.3400 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 -3.5253 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2827 -0.6009 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6018 0.3689 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6605 -0.0374 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3492 -1.7810 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 3.5263 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3995 0.9880 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2610 0.6492 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 19 1 0 0 0 0
5 34 1 0 0 0 0
6 21 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
4.2 InChl
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
4.3 InChlKey
PFTAWBLQPZVEMU-DZGCQCFKSA-N
4.4 Canonical SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
中文名称 |
英文名称 |
拉丁文名称 |
阿拉伯胶金合欢 |
Gum-arabic Tree |
Acacia nilotica |
八角茴香 |
Chinese Star Anise |
Fructus Anisi Stellati |
白扁豆 |
White Hyacinth Bean |
Semen Lablab Album |
白果 |
Ginkgo seed |
Semen Ginkgo |
白及 |
Bletilla Striata (Thunb.Ex A.Murray)Rchb.F. |
- |
白蔹 |
root of Japanese Ampelopsis |
Radix Ampelopsis |
白毛藤 |
Herba Solani Lyrati |
- |
白芍 |
White peony root |
Radix Paeoniae Alba |
萹蓄 |
all-grass of common knotgrass |
Herba Polygoni Avicularis |
槟榔 |
areca seed |
semen arecae |
7. 相关靶点
8. 相关疾病